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CeBeCu12

Alexandria ALEX

Alex-ID: agm024079969 · Space group: Fm-3c (#226)

Alexandria Database API

Basic Information

Formula
CeBeCu12
Alex-ID
agm024079969
Elements
3
Sites
28
Space group
Fm-3c (#226)
Crystal system
cubic
Volume
376.44
ų
Cell a
8.1047
Å
Cell b
8.1047
Å
Cell c
8.1047
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeBeCu12
Ce
2.00 · 7.1%
Be
2.00 · 7.1%
Cu
24.00 · 85.7%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.0085
eV/atom
Corrected total energy
-119.3964
eV
Raw total energy
-119.3964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
22.5608
Total magnetisation
1.5773
μB

Additional Information

Prototype ID

ABC12_4_spg226

Decomposition

CeCu6 Be2Cu Cu

Computed at

2025-02-28 11:16:15

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024079969).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm024079969
data_agm024079969
_cell_length_a     8.10469
_cell_length_b     8.10469
_cell_length_c     8.10469
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       376.43880
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.25000 0.25000 0.25000 1.00000
  Ce2 Ce 0.75000 0.75000 0.75000 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Be2 Be 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.20745 0.79255 0.56163 1.00000
  Cu2 Cu 0.79255 0.20745 0.43837 1.00000
  Cu3 Cu 0.43837 0.56163 0.79255 1.00000
  Cu4 Cu 0.56163 0.43837 0.20745 1.00000
  Cu5 Cu 0.70745 0.29255 0.93837 1.00000
  Cu6 Cu 0.29255 0.70745 0.06163 1.00000
  Cu7 Cu 0.06163 0.93837 0.29255 1.00000
  Cu8 Cu 0.93837 0.06163 0.70745 1.00000
  Cu9 Cu 0.56163 0.20745 0.79255 1.00000
  Cu10 Cu 0.43837 0.79255 0.20745 1.00000
  Cu11 Cu 0.79255 0.43837 0.56163 1.00000
  Cu12 Cu 0.20745 0.56163 0.43837 1.00000
  Cu13 Cu 0.93837 0.70745 0.29255 1.00000
  Cu14 Cu 0.06163 0.29255 0.70745 1.00000
  Cu15 Cu 0.29255 0.06163 0.93837 1.00000
  Cu16 Cu 0.70745 0.93837 0.06163 1.00000
  Cu17 Cu 0.79255 0.56163 0.20745 1.00000
  Cu18 Cu 0.20745 0.43837 0.79255 1.00000
  Cu19 Cu 0.56163 0.79255 0.43837 1.00000
  Cu20 Cu 0.43837 0.20745 0.56163 1.00000
  Cu21 Cu 0.29255 0.93837 0.70745 1.00000
  Cu22 Cu 0.70745 0.06163 0.29255 1.00000
  Cu23 Cu 0.93837 0.29255 0.06163 1.00000
  Cu24 Cu 0.06163 0.70745 0.93837 1.00000
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